USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 116 LYS NZ :NH3+ 170:sc= -0.349 (180deg=-0.569) USER MOD Set 1.2: A 120 GLN : amide:sc= -1.93 K(o=-2.3,f=-4.2!) USER MOD Set 2.1: A 65 GLN : amide:sc= -1.46 K(o=-4.6,f=-2) USER MOD Set 2.2: A 108 HIS : no HD1:sc= -3.1 X(o=-4.6,f=-4.2!) USER MOD Set 3.1: A 67 CYS SG : rot -166:sc= 0.467 USER MOD Set 3.2: A 76 CYS SG : rot -162:sc= 0.475 USER MOD Set 3.3: A 112 CYS SG : rot -75:sc= 1.38 USER MOD Set 3.4: A 115 HIS : no HE2:sc= -0.95 K(o=1.4,f=-1.5!) USER MOD Single : A 68 CYS SG : rot 180:sc= -0.032 USER MOD Single : A 82 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 151:sc= -0.186 (180deg=-0.904) USER MOD Single : A 90 GLN : amide:sc= -0.256 K(o=-0.26,f=-2.1!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 SER OG : rot 158:sc= -0.797 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -1.26 K(o=-1.3,f=-0.54) USER MOD Single : A 96 LYS NZ :NH3+ -153:sc= -0.0782 (180deg=-0.709) USER MOD Single : A 97 LYS NZ :NH3+ -154:sc= 0.015 (180deg=-0.383) USER MOD Single : A 99 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0619) USER MOD Single : A 104 LYS NZ :NH3+ -166:sc= -2.2 (180deg=-3.04) USER MOD Single : A 105 SER OG : rot -98:sc= 0.45 USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 117 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -10.964 -4.434 8.015 1.00 0.00 N ATOM 46 CA GLN A 65 -11.114 -5.099 6.731 1.00 0.00 C ATOM 47 C GLN A 65 -9.794 -5.714 6.295 1.00 0.00 C ATOM 48 O GLN A 65 -8.828 -5.737 7.057 1.00 0.00 O ATOM 49 CB GLN A 65 -11.597 -4.102 5.676 1.00 0.00 C ATOM 50 CG GLN A 65 -12.614 -3.099 6.205 1.00 0.00 C ATOM 51 CD GLN A 65 -13.976 -3.250 5.561 1.00 0.00 C ATOM 52 OE1 GLN A 65 -14.804 -4.040 6.012 1.00 0.00 O ATOM 53 NE2 GLN A 65 -14.220 -2.480 4.508 1.00 0.00 N ATOM 0 HA GLN A 65 -11.853 -5.893 6.836 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.738 -3.561 5.279 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -12.039 -4.651 4.845 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -12.711 -3.222 7.284 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.245 -2.088 6.031 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -13.503 -1.839 4.168 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -15.124 -2.529 4.039 1.00 0.00 H new ATOM 62 N LEU A 66 -9.751 -6.209 5.067 1.00 0.00 N ATOM 63 CA LEU A 66 -8.539 -6.816 4.551 1.00 0.00 C ATOM 64 C LEU A 66 -7.910 -5.977 3.451 1.00 0.00 C ATOM 65 O LEU A 66 -8.602 -5.395 2.617 1.00 0.00 O ATOM 66 CB LEU A 66 -8.812 -8.228 4.075 1.00 0.00 C ATOM 67 CG LEU A 66 -8.516 -9.271 5.142 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.667 -9.398 6.120 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.194 -10.595 4.515 1.00 0.00 C ATOM 0 H LEU A 66 -10.536 -6.202 4.416 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.819 -6.862 5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.856 -8.310 3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.206 -8.434 3.193 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.642 -8.939 5.703 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.426 -10.151 6.870 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -9.836 -8.439 6.610 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.568 -9.696 5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.986 -11.326 5.296 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.043 -10.932 3.920 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.319 -10.490 3.873 1.00 0.00 H new ATOM 81 N CYS A 67 -6.581 -5.919 3.475 1.00 0.00 N ATOM 82 CA CYS A 67 -5.805 -5.155 2.501 1.00 0.00 C ATOM 83 C CYS A 67 -6.386 -5.283 1.092 1.00 0.00 C ATOM 84 O CYS A 67 -7.104 -6.236 0.793 1.00 0.00 O ATOM 85 CB CYS A 67 -4.356 -5.639 2.531 1.00 0.00 C ATOM 86 SG CYS A 67 -3.296 -4.919 1.259 1.00 0.00 S ATOM 0 H CYS A 67 -6.011 -6.400 4.170 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.848 -4.099 2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.932 -5.413 3.509 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.347 -6.723 2.422 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.189 -5.596 1.182 1.00 0.00 H new ATOM 91 N CYS A 68 -6.069 -4.316 0.229 1.00 0.00 N ATOM 92 CA CYS A 68 -6.579 -4.323 -1.141 1.00 0.00 C ATOM 93 C CYS A 68 -5.454 -4.243 -2.173 1.00 0.00 C ATOM 94 O CYS A 68 -5.578 -3.555 -3.186 1.00 0.00 O ATOM 95 CB CYS A 68 -7.557 -3.166 -1.351 1.00 0.00 C ATOM 96 SG CYS A 68 -6.822 -1.528 -1.146 1.00 0.00 S ATOM 0 H CYS A 68 -5.466 -3.524 0.453 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.098 -5.271 -1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -7.979 -3.239 -2.353 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.383 -3.272 -0.648 1.00 0.00 H new ATOM 0 HG CYS A 68 -7.728 -0.618 -1.346 1.00 0.00 H new ATOM 102 N LEU A 69 -4.358 -4.940 -1.907 1.00 0.00 N ATOM 103 CA LEU A 69 -3.227 -4.980 -2.825 1.00 0.00 C ATOM 104 C LEU A 69 -2.802 -6.421 -3.062 1.00 0.00 C ATOM 105 O LEU A 69 -2.783 -7.231 -2.134 1.00 0.00 O ATOM 106 CB LEU A 69 -2.054 -4.173 -2.277 1.00 0.00 C ATOM 107 CG LEU A 69 -2.381 -2.723 -1.941 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.219 -2.067 -1.213 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.725 -1.948 -3.206 1.00 0.00 C ATOM 0 H LEU A 69 -4.227 -5.489 -1.057 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.536 -4.536 -3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.680 -4.665 -1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.246 -4.189 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.249 -2.710 -1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.472 -1.032 -0.982 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -1.018 -2.607 -0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.333 -2.091 -1.847 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.956 -0.914 -2.948 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -1.876 -1.970 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.590 -2.404 -3.688 1.00 0.00 H new ATOM 121 N ARG A 70 -2.465 -6.740 -4.303 1.00 0.00 N ATOM 122 CA ARG A 70 -2.052 -8.091 -4.651 1.00 0.00 C ATOM 123 C ARG A 70 -0.571 -8.138 -5.002 1.00 0.00 C ATOM 124 O ARG A 70 -0.100 -7.387 -5.854 1.00 0.00 O ATOM 125 CB ARG A 70 -2.874 -8.604 -5.834 1.00 0.00 C ATOM 126 CG ARG A 70 -4.347 -8.237 -5.761 1.00 0.00 C ATOM 127 CD ARG A 70 -5.107 -8.773 -6.963 1.00 0.00 C ATOM 128 NE ARG A 70 -5.249 -10.226 -6.912 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.387 -11.002 -7.985 1.00 0.00 C ATOM 130 NH1 ARG A 70 -5.384 -10.476 -9.203 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.524 -12.312 -7.838 1.00 0.00 N ATOM 0 H ARG A 70 -2.469 -6.084 -5.084 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.223 -8.728 -3.784 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.455 -8.204 -6.757 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.781 -9.689 -5.886 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.780 -8.639 -4.845 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.453 -7.153 -5.714 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -6.094 -8.313 -7.003 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.586 -8.491 -7.878 1.00 0.00 H new ATOM 0 HE ARG A 70 -5.242 -10.675 -5.996 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.275 -9.469 -9.323 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.490 -11.079 -10.019 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -5.524 -12.723 -6.905 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.630 -12.909 -8.658 1.00 0.00 H new ATOM 145 N GLU A 71 0.161 -9.023 -4.336 1.00 0.00 N ATOM 146 CA GLU A 71 1.584 -9.180 -4.598 1.00 0.00 C ATOM 147 C GLU A 71 1.819 -10.426 -5.443 1.00 0.00 C ATOM 148 O GLU A 71 1.668 -11.551 -4.964 1.00 0.00 O ATOM 149 CB GLU A 71 2.370 -9.271 -3.289 1.00 0.00 C ATOM 150 CG GLU A 71 3.875 -9.340 -3.493 1.00 0.00 C ATOM 151 CD GLU A 71 4.638 -9.426 -2.187 1.00 0.00 C ATOM 152 OE1 GLU A 71 4.460 -10.427 -1.462 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.416 -8.495 -1.889 1.00 0.00 O ATOM 0 H GLU A 71 -0.207 -9.641 -3.613 1.00 0.00 H new ATOM 0 HA GLU A 71 1.936 -8.305 -5.145 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.134 -8.405 -2.671 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.044 -10.154 -2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.115 -10.208 -4.107 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.204 -8.459 -4.044 1.00 0.00 H new ATOM 160 N ASP A 72 2.177 -10.215 -6.707 1.00 0.00 N ATOM 161 CA ASP A 72 2.413 -11.318 -7.633 1.00 0.00 C ATOM 162 C ASP A 72 1.123 -12.090 -7.879 1.00 0.00 C ATOM 163 O ASP A 72 1.135 -13.311 -8.038 1.00 0.00 O ATOM 164 CB ASP A 72 3.499 -12.254 -7.097 1.00 0.00 C ATOM 165 CG ASP A 72 4.871 -11.609 -7.113 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.160 -10.806 -6.201 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.657 -11.905 -8.038 1.00 0.00 O ATOM 0 H ASP A 72 2.310 -9.289 -7.113 1.00 0.00 H new ATOM 0 HA ASP A 72 2.757 -10.901 -8.580 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.250 -12.550 -6.078 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.520 -13.164 -7.697 1.00 0.00 H new ATOM 172 N GLY A 73 0.008 -11.365 -7.910 1.00 0.00 N ATOM 173 CA GLY A 73 -1.281 -11.987 -8.140 1.00 0.00 C ATOM 174 C GLY A 73 -1.876 -12.605 -6.887 1.00 0.00 C ATOM 175 O GLY A 73 -3.018 -13.065 -6.903 1.00 0.00 O ATOM 0 H GLY A 73 -0.024 -10.354 -7.779 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.972 -11.242 -8.534 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -1.175 -12.758 -8.903 1.00 0.00 H new ATOM 179 N GLU A 74 -1.112 -12.615 -5.797 1.00 0.00 N ATOM 180 CA GLU A 74 -1.585 -13.194 -4.546 1.00 0.00 C ATOM 181 C GLU A 74 -2.039 -12.110 -3.571 1.00 0.00 C ATOM 182 O GLU A 74 -1.333 -11.128 -3.339 1.00 0.00 O ATOM 183 CB GLU A 74 -0.490 -14.059 -3.921 1.00 0.00 C ATOM 184 CG GLU A 74 0.091 -15.086 -4.884 1.00 0.00 C ATOM 185 CD GLU A 74 -0.974 -15.783 -5.713 1.00 0.00 C ATOM 186 OE1 GLU A 74 -1.893 -16.382 -5.118 1.00 0.00 O ATOM 187 OE2 GLU A 74 -0.893 -15.721 -6.958 1.00 0.00 O ATOM 0 H GLU A 74 -0.168 -12.231 -5.756 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.448 -13.823 -4.765 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.312 -13.414 -3.562 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.897 -14.576 -3.052 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.799 -14.593 -5.550 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.651 -15.831 -4.319 1.00 0.00 H new ATOM 194 N ARG A 75 -3.225 -12.308 -3.000 1.00 0.00 N ATOM 195 CA ARG A 75 -3.810 -11.350 -2.066 1.00 0.00 C ATOM 196 C ARG A 75 -2.991 -11.229 -0.783 1.00 0.00 C ATOM 197 O ARG A 75 -2.488 -12.220 -0.254 1.00 0.00 O ATOM 198 CB ARG A 75 -5.241 -11.764 -1.720 1.00 0.00 C ATOM 199 CG ARG A 75 -6.138 -10.602 -1.332 1.00 0.00 C ATOM 200 CD ARG A 75 -6.479 -9.741 -2.537 1.00 0.00 C ATOM 201 NE ARG A 75 -6.871 -10.553 -3.687 1.00 0.00 N ATOM 202 CZ ARG A 75 -8.104 -11.008 -3.891 1.00 0.00 C ATOM 203 NH1 ARG A 75 -9.069 -10.740 -3.022 1.00 0.00 N ATOM 204 NH2 ARG A 75 -8.371 -11.738 -4.965 1.00 0.00 N ATOM 0 H ARG A 75 -3.804 -13.131 -3.170 1.00 0.00 H new ATOM 0 HA ARG A 75 -3.811 -10.377 -2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.678 -12.278 -2.576 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.214 -12.480 -0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.055 -10.982 -0.883 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -5.642 -9.993 -0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.289 -9.059 -2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.618 -9.127 -2.801 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.155 -10.785 -4.375 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.868 -10.182 -2.192 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.013 -11.091 -3.183 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.631 -11.950 -5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.316 -12.087 -5.122 1.00 0.00 H new ATOM 218 N CYS A 76 -2.879 -10.002 -0.288 1.00 0.00 N ATOM 219 CA CYS A 76 -2.136 -9.725 0.935 1.00 0.00 C ATOM 220 C CYS A 76 -2.681 -10.555 2.096 1.00 0.00 C ATOM 221 O CYS A 76 -1.974 -11.388 2.662 1.00 0.00 O ATOM 222 CB CYS A 76 -2.224 -8.236 1.264 1.00 0.00 C ATOM 223 SG CYS A 76 -0.961 -7.646 2.415 1.00 0.00 S ATOM 0 H CYS A 76 -3.297 -9.177 -0.719 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.092 -9.998 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.147 -7.667 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.207 -8.028 1.685 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.334 -6.509 2.923 1.00 0.00 H new ATOM 228 N GLY A 77 -3.943 -10.324 2.447 1.00 0.00 N ATOM 229 CA GLY A 77 -4.557 -11.065 3.535 1.00 0.00 C ATOM 230 C GLY A 77 -4.574 -10.287 4.835 1.00 0.00 C ATOM 231 O GLY A 77 -5.603 -10.213 5.507 1.00 0.00 O ATOM 0 H GLY A 77 -4.550 -9.638 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -5.579 -11.327 3.260 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -4.017 -12.000 3.683 1.00 0.00 H new ATOM 235 N ARG A 78 -3.430 -9.711 5.196 1.00 0.00 N ATOM 236 CA ARG A 78 -3.330 -8.933 6.424 1.00 0.00 C ATOM 237 C ARG A 78 -4.406 -7.856 6.444 1.00 0.00 C ATOM 238 O ARG A 78 -4.641 -7.183 5.440 1.00 0.00 O ATOM 239 CB ARG A 78 -1.944 -8.298 6.549 1.00 0.00 C ATOM 240 CG ARG A 78 -1.546 -7.988 7.984 1.00 0.00 C ATOM 241 CD ARG A 78 -0.225 -7.238 8.045 1.00 0.00 C ATOM 242 NE ARG A 78 0.371 -7.287 9.378 1.00 0.00 N ATOM 243 CZ ARG A 78 -0.085 -6.595 10.418 1.00 0.00 C ATOM 244 NH1 ARG A 78 -1.149 -5.815 10.283 1.00 0.00 N ATOM 245 NH2 ARG A 78 0.521 -6.686 11.594 1.00 0.00 N ATOM 0 H ARG A 78 -2.565 -9.769 4.658 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.478 -9.601 7.273 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.205 -8.969 6.112 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.921 -7.377 5.967 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.326 -7.393 8.459 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.465 -8.917 8.549 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.469 -7.666 7.322 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.384 -6.199 7.757 1.00 0.00 H new ATOM 0 HE ARG A 78 1.184 -7.887 9.519 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -1.619 -5.745 9.380 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -1.497 -5.285 11.082 1.00 0.00 H new ATOM 0 HH21 ARG A 78 1.338 -7.287 11.702 1.00 0.00 H new ATOM 0 HH22 ARG A 78 0.170 -6.155 12.391 1.00 0.00 H new ATOM 259 N ALA A 79 -5.058 -7.694 7.584 1.00 0.00 N ATOM 260 CA ALA A 79 -6.121 -6.711 7.708 1.00 0.00 C ATOM 261 C ALA A 79 -5.645 -5.314 7.299 1.00 0.00 C ATOM 262 O ALA A 79 -4.464 -4.987 7.427 1.00 0.00 O ATOM 263 CB ALA A 79 -6.661 -6.702 9.128 1.00 0.00 C ATOM 0 H ALA A 79 -4.871 -8.228 8.433 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.924 -6.994 7.027 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.457 -5.962 9.210 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -7.056 -7.688 9.373 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.858 -6.450 9.821 1.00 0.00 H new ATOM 269 N ALA A 80 -6.575 -4.494 6.808 1.00 0.00 N ATOM 270 CA ALA A 80 -6.259 -3.135 6.371 1.00 0.00 C ATOM 271 C ALA A 80 -5.699 -2.295 7.517 1.00 0.00 C ATOM 272 O ALA A 80 -5.755 -2.701 8.677 1.00 0.00 O ATOM 273 CB ALA A 80 -7.495 -2.472 5.782 1.00 0.00 C ATOM 0 H ALA A 80 -7.557 -4.749 6.703 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.490 -3.200 5.602 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.247 -1.461 5.460 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.845 -3.049 4.926 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.280 -2.430 6.537 1.00 0.00 H new ATOM 279 N GLY A 81 -5.169 -1.116 7.185 1.00 0.00 N ATOM 280 CA GLY A 81 -4.595 -0.250 8.202 1.00 0.00 C ATOM 281 C GLY A 81 -5.152 1.164 8.182 1.00 0.00 C ATOM 282 O GLY A 81 -6.266 1.399 7.711 1.00 0.00 O ATOM 0 H GLY A 81 -5.128 -0.748 6.234 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -4.774 -0.688 9.184 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.515 -0.208 8.064 1.00 0.00 H new ATOM 286 N ASN A 82 -4.362 2.109 8.695 1.00 0.00 N ATOM 287 CA ASN A 82 -4.769 3.513 8.768 1.00 0.00 C ATOM 288 C ASN A 82 -4.274 4.318 7.570 1.00 0.00 C ATOM 289 O ASN A 82 -4.078 5.529 7.673 1.00 0.00 O ATOM 290 CB ASN A 82 -4.230 4.145 10.052 1.00 0.00 C ATOM 291 CG ASN A 82 -5.184 4.002 11.219 1.00 0.00 C ATOM 292 OD1 ASN A 82 -5.137 3.019 11.959 1.00 0.00 O ATOM 293 ND2 ASN A 82 -6.056 4.988 11.392 1.00 0.00 N ATOM 0 H ASN A 82 -3.431 1.925 9.068 1.00 0.00 H new ATOM 0 HA ASN A 82 -5.859 3.534 8.763 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -3.277 3.681 10.308 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -4.033 5.203 9.877 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -6.723 4.950 12.163 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -6.059 5.784 10.754 1.00 0.00 H new ATOM 300 N ALA A 83 -4.079 3.659 6.437 1.00 0.00 N ATOM 301 CA ALA A 83 -3.604 4.344 5.243 1.00 0.00 C ATOM 302 C ALA A 83 -4.512 4.085 4.049 1.00 0.00 C ATOM 303 O ALA A 83 -5.113 3.017 3.932 1.00 0.00 O ATOM 304 CB ALA A 83 -2.178 3.922 4.924 1.00 0.00 C ATOM 0 H ALA A 83 -4.241 2.659 6.319 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.621 5.415 5.446 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.836 4.442 4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.528 4.175 5.761 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.147 2.846 4.753 1.00 0.00 H new ATOM 310 N SER A 84 -4.609 5.073 3.168 1.00 0.00 N ATOM 311 CA SER A 84 -5.438 4.954 1.978 1.00 0.00 C ATOM 312 C SER A 84 -4.581 5.006 0.721 1.00 0.00 C ATOM 313 O SER A 84 -3.594 5.737 0.657 1.00 0.00 O ATOM 314 CB SER A 84 -6.476 6.076 1.933 1.00 0.00 C ATOM 315 OG SER A 84 -5.885 7.303 1.541 1.00 0.00 O ATOM 0 H SER A 84 -4.123 5.965 3.256 1.00 0.00 H new ATOM 0 HA SER A 84 -5.951 3.993 2.020 1.00 0.00 H new ATOM 0 HB2 SER A 84 -7.271 5.812 1.235 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.937 6.188 2.914 1.00 0.00 H new ATOM 0 HG SER A 84 -6.570 8.004 1.518 1.00 0.00 H new ATOM 321 N PHE A 85 -4.960 4.216 -0.273 1.00 0.00 N ATOM 322 CA PHE A 85 -4.245 4.181 -1.540 1.00 0.00 C ATOM 323 C PHE A 85 -4.398 5.518 -2.252 1.00 0.00 C ATOM 324 O PHE A 85 -5.515 5.957 -2.531 1.00 0.00 O ATOM 325 CB PHE A 85 -4.798 3.050 -2.397 1.00 0.00 C ATOM 326 CG PHE A 85 -4.063 2.808 -3.683 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.836 2.166 -3.693 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.634 3.176 -4.888 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.196 1.888 -4.885 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.995 2.915 -6.081 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.780 2.265 -6.080 1.00 0.00 C ATOM 0 H PHE A 85 -5.762 3.588 -0.226 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.184 4.004 -1.363 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.785 2.131 -1.811 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.841 3.266 -2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.375 1.880 -2.759 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.592 3.674 -4.894 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.244 1.378 -4.884 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.445 3.219 -7.014 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.283 2.050 -7.014 1.00 0.00 H new ATOM 341 N SER A 86 -3.278 6.164 -2.540 1.00 0.00 N ATOM 342 CA SER A 86 -3.301 7.464 -3.197 1.00 0.00 C ATOM 343 C SER A 86 -2.412 7.475 -4.440 1.00 0.00 C ATOM 344 O SER A 86 -2.020 6.424 -4.945 1.00 0.00 O ATOM 345 CB SER A 86 -2.845 8.537 -2.202 1.00 0.00 C ATOM 346 OG SER A 86 -1.529 8.278 -1.744 1.00 0.00 O ATOM 0 H SER A 86 -2.344 5.811 -2.330 1.00 0.00 H new ATOM 0 HA SER A 86 -4.319 7.675 -3.523 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.882 9.518 -2.677 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.530 8.567 -1.354 1.00 0.00 H new ATOM 0 HG SER A 86 -1.259 8.977 -1.112 1.00 0.00 H new ATOM 352 N LYS A 87 -2.134 8.672 -4.949 1.00 0.00 N ATOM 353 CA LYS A 87 -1.288 8.839 -6.126 1.00 0.00 C ATOM 354 C LYS A 87 0.182 8.674 -5.752 1.00 0.00 C ATOM 355 O LYS A 87 0.959 8.057 -6.480 1.00 0.00 O ATOM 356 CB LYS A 87 -1.519 10.216 -6.747 1.00 0.00 C ATOM 357 CG LYS A 87 -2.975 10.658 -6.724 1.00 0.00 C ATOM 358 CD LYS A 87 -3.150 12.034 -7.341 1.00 0.00 C ATOM 359 CE LYS A 87 -4.333 12.770 -6.733 1.00 0.00 C ATOM 360 NZ LYS A 87 -4.172 12.968 -5.264 1.00 0.00 N ATOM 0 H LYS A 87 -2.486 9.547 -4.561 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.551 8.072 -6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -0.916 10.951 -6.214 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.168 10.204 -7.779 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.584 9.935 -7.267 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.336 10.671 -5.696 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -2.242 12.618 -7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -3.295 11.936 -8.417 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -4.446 13.739 -7.219 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -5.247 12.208 -6.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -4.674 13.831 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -4.567 12.150 -4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -3.162 13.061 -5.035 1.00 0.00 H new ATOM 374 N ARG A 88 0.549 9.244 -4.609 1.00 0.00 N ATOM 375 CA ARG A 88 1.915 9.164 -4.107 1.00 0.00 C ATOM 376 C ARG A 88 2.372 7.710 -4.060 1.00 0.00 C ATOM 377 O ARG A 88 3.394 7.349 -4.645 1.00 0.00 O ATOM 378 CB ARG A 88 1.977 9.814 -2.716 1.00 0.00 C ATOM 379 CG ARG A 88 3.099 9.313 -1.812 1.00 0.00 C ATOM 380 CD ARG A 88 2.572 8.371 -0.739 1.00 0.00 C ATOM 381 NE ARG A 88 1.521 8.992 0.070 1.00 0.00 N ATOM 382 CZ ARG A 88 1.235 8.644 1.320 1.00 0.00 C ATOM 383 NH1 ARG A 88 1.927 7.689 1.927 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.254 9.255 1.968 1.00 0.00 N ATOM 0 H ARG A 88 -0.086 9.770 -4.009 1.00 0.00 H new ATOM 0 HA ARG A 88 2.589 9.701 -4.775 1.00 0.00 H new ATOM 0 HB2 ARG A 88 2.087 10.891 -2.841 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.025 9.647 -2.212 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.849 8.799 -2.413 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.595 10.162 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.182 7.468 -1.209 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.393 8.063 -0.092 1.00 0.00 H new ATOM 0 HE ARG A 88 0.973 9.741 -0.354 1.00 0.00 H new ATOM 0 HH11 ARG A 88 2.685 7.216 1.434 1.00 0.00 H new ATOM 0 HH12 ARG A 88 1.702 7.427 2.887 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.281 9.991 1.507 1.00 0.00 H new ATOM 0 HH22 ARG A 88 0.033 8.989 2.928 1.00 0.00 H new ATOM 398 N ILE A 89 1.610 6.884 -3.356 1.00 0.00 N ATOM 399 CA ILE A 89 1.926 5.470 -3.241 1.00 0.00 C ATOM 400 C ILE A 89 2.091 4.856 -4.627 1.00 0.00 C ATOM 401 O ILE A 89 3.023 4.090 -4.871 1.00 0.00 O ATOM 402 CB ILE A 89 0.832 4.721 -2.454 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.741 5.281 -1.033 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.111 3.225 -2.425 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.292 4.590 -0.171 1.00 0.00 C ATOM 0 H ILE A 89 0.768 7.171 -2.856 1.00 0.00 H new ATOM 0 HA ILE A 89 2.864 5.373 -2.694 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.124 4.871 -2.956 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.717 5.194 -0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.505 6.344 -1.085 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.325 2.719 -1.864 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.135 2.840 -3.444 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.073 3.044 -1.946 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.299 5.041 0.821 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.277 4.699 -0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 89 -0.046 3.531 -0.087 1.00 0.00 H new ATOM 417 N GLN A 90 1.184 5.206 -5.533 1.00 0.00 N ATOM 418 CA GLN A 90 1.238 4.710 -6.901 1.00 0.00 C ATOM 419 C GLN A 90 2.583 5.058 -7.527 1.00 0.00 C ATOM 420 O GLN A 90 3.246 4.206 -8.118 1.00 0.00 O ATOM 421 CB GLN A 90 0.097 5.312 -7.725 1.00 0.00 C ATOM 422 CG GLN A 90 0.160 4.987 -9.209 1.00 0.00 C ATOM 423 CD GLN A 90 0.625 6.165 -10.044 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.493 7.320 -9.636 1.00 0.00 O ATOM 425 NE2 GLN A 90 1.159 5.880 -11.226 1.00 0.00 N ATOM 0 H GLN A 90 0.402 5.832 -5.343 1.00 0.00 H new ATOM 0 HA GLN A 90 1.125 3.626 -6.890 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.852 4.954 -7.326 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.107 6.395 -7.601 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.836 4.146 -9.365 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -0.826 4.671 -9.550 1.00 0.00 H new ATOM 0 HE21 GLN A 90 1.249 4.909 -11.524 1.00 0.00 H new ATOM 0 HE22 GLN A 90 1.479 6.632 -11.836 1.00 0.00 H new ATOM 434 N LYS A 91 2.981 6.319 -7.385 1.00 0.00 N ATOM 435 CA LYS A 91 4.251 6.782 -7.921 1.00 0.00 C ATOM 436 C LYS A 91 5.389 5.980 -7.306 1.00 0.00 C ATOM 437 O LYS A 91 6.286 5.511 -8.008 1.00 0.00 O ATOM 438 CB LYS A 91 4.428 8.274 -7.636 1.00 0.00 C ATOM 439 CG LYS A 91 4.918 9.070 -8.835 1.00 0.00 C ATOM 440 CD LYS A 91 6.400 8.851 -9.089 1.00 0.00 C ATOM 441 CE LYS A 91 7.251 9.813 -8.274 1.00 0.00 C ATOM 442 NZ LYS A 91 8.702 9.501 -8.384 1.00 0.00 N ATOM 0 H LYS A 91 2.440 7.037 -6.903 1.00 0.00 H new ATOM 0 HA LYS A 91 4.262 6.635 -9.001 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.476 8.687 -7.301 1.00 0.00 H new ATOM 0 HB3 LYS A 91 5.135 8.397 -6.816 1.00 0.00 H new ATOM 0 HG2 LYS A 91 4.351 8.781 -9.720 1.00 0.00 H new ATOM 0 HG3 LYS A 91 4.730 10.131 -8.669 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.666 7.824 -8.837 1.00 0.00 H new ATOM 0 HD3 LYS A 91 6.612 8.984 -10.150 1.00 0.00 H new ATOM 0 HE2 LYS A 91 7.072 10.833 -8.614 1.00 0.00 H new ATOM 0 HE3 LYS A 91 6.948 9.768 -7.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 9.247 10.179 -7.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 8.877 8.537 -8.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 8.997 9.569 -9.379 1.00 0.00 H new ATOM 456 N SER A 92 5.343 5.817 -5.985 1.00 0.00 N ATOM 457 CA SER A 92 6.355 5.047 -5.276 1.00 0.00 C ATOM 458 C SER A 92 6.504 3.675 -5.919 1.00 0.00 C ATOM 459 O SER A 92 7.609 3.246 -6.247 1.00 0.00 O ATOM 460 CB SER A 92 5.974 4.897 -3.802 1.00 0.00 C ATOM 461 OG SER A 92 6.701 3.845 -3.193 1.00 0.00 O ATOM 0 H SER A 92 4.615 6.209 -5.387 1.00 0.00 H new ATOM 0 HA SER A 92 7.306 5.576 -5.337 1.00 0.00 H new ATOM 0 HB2 SER A 92 6.170 5.831 -3.276 1.00 0.00 H new ATOM 0 HB3 SER A 92 4.905 4.701 -3.717 1.00 0.00 H new ATOM 0 HG SER A 92 6.718 3.978 -2.222 1.00 0.00 H new ATOM 467 N ILE A 93 5.377 2.996 -6.106 1.00 0.00 N ATOM 468 CA ILE A 93 5.372 1.681 -6.731 1.00 0.00 C ATOM 469 C ILE A 93 6.014 1.751 -8.111 1.00 0.00 C ATOM 470 O ILE A 93 6.777 0.867 -8.501 1.00 0.00 O ATOM 471 CB ILE A 93 3.935 1.136 -6.872 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.261 1.044 -5.502 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.944 -0.225 -7.553 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.764 0.831 -5.579 1.00 0.00 C ATOM 0 H ILE A 93 4.455 3.336 -5.833 1.00 0.00 H new ATOM 0 HA ILE A 93 5.943 1.009 -6.091 1.00 0.00 H new ATOM 0 HB ILE A 93 3.364 1.827 -7.492 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.708 0.224 -4.940 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.462 1.959 -4.945 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.922 -0.593 -7.644 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.386 -0.132 -8.545 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.531 -0.925 -6.959 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.352 0.775 -4.571 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.305 1.663 -6.113 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.556 -0.099 -6.108 1.00 0.00 H new ATOM 486 N SER A 94 5.699 2.817 -8.841 1.00 0.00 N ATOM 487 CA SER A 94 6.234 3.022 -10.182 1.00 0.00 C ATOM 488 C SER A 94 7.754 3.152 -10.156 1.00 0.00 C ATOM 489 O SER A 94 8.447 2.605 -11.014 1.00 0.00 O ATOM 490 CB SER A 94 5.617 4.273 -10.810 1.00 0.00 C ATOM 491 OG SER A 94 6.300 4.638 -11.996 1.00 0.00 O ATOM 0 H SER A 94 5.072 3.556 -8.523 1.00 0.00 H new ATOM 0 HA SER A 94 5.976 2.150 -10.783 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.566 4.091 -11.033 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.653 5.097 -10.097 1.00 0.00 H new ATOM 0 HG SER A 94 5.886 5.439 -12.379 1.00 0.00 H new ATOM 497 N GLN A 95 8.267 3.883 -9.172 1.00 0.00 N ATOM 498 CA GLN A 95 9.705 4.076 -9.043 1.00 0.00 C ATOM 499 C GLN A 95 10.369 2.784 -8.580 1.00 0.00 C ATOM 500 O GLN A 95 11.435 2.410 -9.070 1.00 0.00 O ATOM 501 CB GLN A 95 10.008 5.209 -8.062 1.00 0.00 C ATOM 502 CG GLN A 95 11.302 5.947 -8.368 1.00 0.00 C ATOM 503 CD GLN A 95 11.367 6.465 -9.796 1.00 0.00 C ATOM 504 OE1 GLN A 95 12.445 6.560 -10.382 1.00 0.00 O ATOM 505 NE2 GLN A 95 10.215 6.812 -10.365 1.00 0.00 N ATOM 0 H GLN A 95 7.711 4.349 -8.456 1.00 0.00 H new ATOM 0 HA GLN A 95 10.108 4.348 -10.019 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.182 5.920 -8.074 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.062 4.800 -7.053 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.408 6.784 -7.678 1.00 0.00 H new ATOM 0 HG3 GLN A 95 12.145 5.279 -8.191 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.342 6.719 -9.847 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.206 7.171 -11.320 1.00 0.00 H new ATOM 514 N LYS A 96 9.730 2.106 -7.631 1.00 0.00 N ATOM 515 CA LYS A 96 10.246 0.844 -7.117 1.00 0.00 C ATOM 516 C LYS A 96 10.212 -0.216 -8.208 1.00 0.00 C ATOM 517 O LYS A 96 11.148 -1.002 -8.359 1.00 0.00 O ATOM 518 CB LYS A 96 9.408 0.359 -5.932 1.00 0.00 C ATOM 519 CG LYS A 96 9.416 1.290 -4.734 1.00 0.00 C ATOM 520 CD LYS A 96 8.461 0.803 -3.656 1.00 0.00 C ATOM 521 CE LYS A 96 9.203 0.405 -2.392 1.00 0.00 C ATOM 522 NZ LYS A 96 10.312 -0.549 -2.674 1.00 0.00 N ATOM 0 H LYS A 96 8.855 2.410 -7.204 1.00 0.00 H new ATOM 0 HA LYS A 96 11.272 1.008 -6.789 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.379 0.222 -6.263 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.775 -0.618 -5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.425 1.356 -4.327 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.133 2.295 -5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.741 1.588 -3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.894 -0.049 -4.029 1.00 0.00 H new ATOM 0 HE2 LYS A 96 9.605 1.297 -1.911 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.504 -0.048 -1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 10.489 -1.134 -1.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 10.049 -1.161 -3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 11.174 -0.018 -2.914 1.00 0.00 H new ATOM 536 N LYS A 97 9.121 -0.217 -8.968 1.00 0.00 N ATOM 537 CA LYS A 97 8.921 -1.188 -10.035 1.00 0.00 C ATOM 538 C LYS A 97 8.667 -2.563 -9.434 1.00 0.00 C ATOM 539 O LYS A 97 9.540 -3.431 -9.433 1.00 0.00 O ATOM 540 CB LYS A 97 10.125 -1.221 -10.979 1.00 0.00 C ATOM 541 CG LYS A 97 10.478 0.143 -11.550 1.00 0.00 C ATOM 542 CD LYS A 97 11.490 0.033 -12.677 1.00 0.00 C ATOM 543 CE LYS A 97 12.646 1.002 -12.486 1.00 0.00 C ATOM 544 NZ LYS A 97 12.174 2.404 -12.318 1.00 0.00 N ATOM 0 H LYS A 97 8.357 0.450 -8.862 1.00 0.00 H new ATOM 0 HA LYS A 97 8.051 -0.891 -10.621 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.987 -1.617 -10.443 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.916 -1.908 -11.799 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.574 0.629 -11.918 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.881 0.776 -10.759 1.00 0.00 H new ATOM 0 HD2 LYS A 97 11.873 -0.986 -12.725 1.00 0.00 H new ATOM 0 HD3 LYS A 97 10.999 0.234 -13.629 1.00 0.00 H new ATOM 0 HE2 LYS A 97 13.226 0.707 -11.612 1.00 0.00 H new ATOM 0 HE3 LYS A 97 13.314 0.944 -13.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 12.920 3.061 -12.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 11.322 2.555 -12.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 11.950 2.577 -11.317 1.00 0.00 H new ATOM 558 N VAL A 98 7.459 -2.739 -8.906 1.00 0.00 N ATOM 559 CA VAL A 98 7.066 -3.991 -8.277 1.00 0.00 C ATOM 560 C VAL A 98 5.699 -4.455 -8.772 1.00 0.00 C ATOM 561 O VAL A 98 4.960 -3.690 -9.392 1.00 0.00 O ATOM 562 CB VAL A 98 7.025 -3.845 -6.744 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.427 -3.652 -6.189 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.125 -2.684 -6.347 1.00 0.00 C ATOM 0 H VAL A 98 6.732 -2.023 -8.903 1.00 0.00 H new ATOM 0 HA VAL A 98 7.813 -4.736 -8.550 1.00 0.00 H new ATOM 0 HB VAL A 98 6.613 -4.760 -6.319 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.378 -3.551 -5.105 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.042 -4.515 -6.446 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.867 -2.752 -6.618 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.106 -2.593 -5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.509 -1.761 -6.782 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.115 -2.865 -6.714 1.00 0.00 H new ATOM 574 N LYS A 99 5.368 -5.712 -8.488 1.00 0.00 N ATOM 575 CA LYS A 99 4.093 -6.284 -8.909 1.00 0.00 C ATOM 576 C LYS A 99 2.988 -5.996 -7.894 1.00 0.00 C ATOM 577 O LYS A 99 2.337 -6.914 -7.398 1.00 0.00 O ATOM 578 CB LYS A 99 4.228 -7.797 -9.101 1.00 0.00 C ATOM 579 CG LYS A 99 5.111 -8.198 -10.271 1.00 0.00 C ATOM 580 CD LYS A 99 4.291 -8.477 -11.522 1.00 0.00 C ATOM 581 CE LYS A 99 4.969 -9.505 -12.415 1.00 0.00 C ATOM 582 NZ LYS A 99 6.346 -9.089 -12.799 1.00 0.00 N ATOM 0 H LYS A 99 5.966 -6.354 -7.968 1.00 0.00 H new ATOM 0 HA LYS A 99 3.820 -5.818 -9.856 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.633 -8.234 -8.188 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.236 -8.224 -9.246 1.00 0.00 H new ATOM 0 HG2 LYS A 99 5.828 -7.403 -10.475 1.00 0.00 H new ATOM 0 HG3 LYS A 99 5.686 -9.086 -10.006 1.00 0.00 H new ATOM 0 HD2 LYS A 99 3.302 -8.836 -11.237 1.00 0.00 H new ATOM 0 HD3 LYS A 99 4.146 -7.550 -12.077 1.00 0.00 H new ATOM 0 HE2 LYS A 99 5.011 -10.463 -11.897 1.00 0.00 H new ATOM 0 HE3 LYS A 99 4.371 -9.654 -13.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 6.702 -9.716 -13.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 6.328 -8.109 -13.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 6.971 -9.151 -11.970 1.00 0.00 H new ATOM 596 N ILE A 100 2.784 -4.720 -7.585 1.00 0.00 N ATOM 597 CA ILE A 100 1.746 -4.324 -6.642 1.00 0.00 C ATOM 598 C ILE A 100 0.721 -3.425 -7.326 1.00 0.00 C ATOM 599 O ILE A 100 0.983 -2.251 -7.585 1.00 0.00 O ATOM 600 CB ILE A 100 2.334 -3.599 -5.409 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.233 -4.550 -4.617 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.227 -3.052 -4.514 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.794 -3.937 -3.352 1.00 0.00 C ATOM 0 H ILE A 100 3.322 -3.945 -7.973 1.00 0.00 H new ATOM 0 HA ILE A 100 1.259 -5.236 -6.296 1.00 0.00 H new ATOM 0 HB ILE A 100 2.930 -2.758 -5.762 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.664 -5.443 -4.357 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.058 -4.871 -5.253 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.669 -2.547 -3.655 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.620 -2.344 -5.078 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.599 -3.873 -4.168 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.422 -4.667 -2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.390 -3.060 -3.606 1.00 0.00 H new ATOM 0 HD13 ILE A 100 2.975 -3.641 -2.697 1.00 0.00 H new ATOM 615 N GLU A 101 -0.442 -3.990 -7.624 1.00 0.00 N ATOM 616 CA GLU A 101 -1.507 -3.241 -8.272 1.00 0.00 C ATOM 617 C GLU A 101 -2.805 -3.381 -7.493 1.00 0.00 C ATOM 618 O GLU A 101 -3.012 -4.363 -6.780 1.00 0.00 O ATOM 619 CB GLU A 101 -1.707 -3.721 -9.709 1.00 0.00 C ATOM 620 CG GLU A 101 -2.101 -5.184 -9.811 1.00 0.00 C ATOM 621 CD GLU A 101 -2.732 -5.522 -11.145 1.00 0.00 C ATOM 622 OE1 GLU A 101 -2.581 -4.722 -12.094 1.00 0.00 O ATOM 623 OE2 GLU A 101 -3.380 -6.584 -11.242 1.00 0.00 O ATOM 0 H GLU A 101 -0.670 -4.964 -7.427 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.219 -2.190 -8.292 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.477 -3.112 -10.183 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.785 -3.562 -10.268 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.218 -5.806 -9.662 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -2.800 -5.426 -9.010 1.00 0.00 H new ATOM 630 N LEU A 102 -3.679 -2.398 -7.639 1.00 0.00 N ATOM 631 CA LEU A 102 -4.948 -2.408 -6.935 1.00 0.00 C ATOM 632 C LEU A 102 -5.946 -3.370 -7.574 1.00 0.00 C ATOM 633 O LEU A 102 -6.043 -3.461 -8.798 1.00 0.00 O ATOM 634 CB LEU A 102 -5.550 -1.004 -6.897 1.00 0.00 C ATOM 635 CG LEU A 102 -6.895 -0.939 -6.190 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.815 -0.109 -4.924 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.980 -0.419 -7.115 1.00 0.00 C ATOM 0 H LEU A 102 -3.532 -1.585 -8.238 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.748 -2.749 -5.919 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.853 -0.332 -6.397 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.667 -0.640 -7.918 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.162 -1.956 -5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.793 -0.083 -4.443 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.088 -0.552 -4.244 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.506 0.906 -5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.929 -0.385 -6.580 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.719 0.583 -7.455 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -8.073 -1.082 -7.976 1.00 0.00 H new ATOM 649 N ASP A 103 -6.681 -4.090 -6.733 1.00 0.00 N ATOM 650 CA ASP A 103 -7.697 -5.017 -7.208 1.00 0.00 C ATOM 651 C ASP A 103 -8.970 -4.238 -7.514 1.00 0.00 C ATOM 652 O ASP A 103 -9.295 -3.279 -6.814 1.00 0.00 O ATOM 653 CB ASP A 103 -7.979 -6.086 -6.155 1.00 0.00 C ATOM 654 CG ASP A 103 -8.445 -7.400 -6.762 1.00 0.00 C ATOM 655 OD1 ASP A 103 -8.002 -7.726 -7.884 1.00 0.00 O ATOM 656 OD2 ASP A 103 -9.246 -8.106 -6.113 1.00 0.00 O ATOM 0 H ASP A 103 -6.590 -4.048 -5.718 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.340 -5.513 -8.111 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -7.076 -6.261 -5.570 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.739 -5.719 -5.466 1.00 0.00 H new ATOM 661 N LYS A 104 -9.690 -4.643 -8.550 1.00 0.00 N ATOM 662 CA LYS A 104 -10.911 -3.945 -8.939 1.00 0.00 C ATOM 663 C LYS A 104 -12.148 -4.539 -8.266 1.00 0.00 C ATOM 664 O LYS A 104 -13.173 -3.870 -8.139 1.00 0.00 O ATOM 665 CB LYS A 104 -11.072 -3.985 -10.458 1.00 0.00 C ATOM 666 CG LYS A 104 -9.823 -3.557 -11.216 1.00 0.00 C ATOM 667 CD LYS A 104 -10.024 -2.224 -11.919 1.00 0.00 C ATOM 668 CE LYS A 104 -9.280 -1.100 -11.217 1.00 0.00 C ATOM 669 NZ LYS A 104 -9.587 -1.055 -9.762 1.00 0.00 N ATOM 0 H LYS A 104 -9.454 -5.445 -9.134 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.821 -2.911 -8.607 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.341 -4.997 -10.760 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.900 -3.337 -10.744 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.985 -3.481 -10.524 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.562 -4.320 -11.949 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -9.679 -2.301 -12.950 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -11.088 -1.989 -11.956 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -8.207 -1.232 -11.358 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -9.547 -0.147 -11.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -9.259 -0.151 -9.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -10.614 -1.143 -9.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -9.103 -1.840 -9.281 1.00 0.00 H new ATOM 683 N SER A 105 -12.051 -5.793 -7.836 1.00 0.00 N ATOM 684 CA SER A 105 -13.176 -6.462 -7.188 1.00 0.00 C ATOM 685 C SER A 105 -13.591 -5.731 -5.914 1.00 0.00 C ATOM 686 O SER A 105 -14.778 -5.614 -5.612 1.00 0.00 O ATOM 687 CB SER A 105 -12.816 -7.910 -6.850 1.00 0.00 C ATOM 688 OG SER A 105 -12.185 -7.997 -5.584 1.00 0.00 O ATOM 0 H SER A 105 -11.211 -6.365 -7.923 1.00 0.00 H new ATOM 0 HA SER A 105 -14.013 -6.451 -7.886 1.00 0.00 H new ATOM 0 HB2 SER A 105 -13.718 -8.522 -6.853 1.00 0.00 H new ATOM 0 HB3 SER A 105 -12.155 -8.312 -7.618 1.00 0.00 H new ATOM 0 HG SER A 105 -11.213 -8.037 -5.705 1.00 0.00 H new ATOM 694 N ALA A 106 -12.601 -5.238 -5.175 1.00 0.00 N ATOM 695 CA ALA A 106 -12.853 -4.528 -3.926 1.00 0.00 C ATOM 696 C ALA A 106 -13.730 -3.301 -4.143 1.00 0.00 C ATOM 697 O ALA A 106 -14.289 -3.104 -5.222 1.00 0.00 O ATOM 698 CB ALA A 106 -11.537 -4.129 -3.276 1.00 0.00 C ATOM 0 H ALA A 106 -11.614 -5.318 -5.421 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.391 -5.204 -3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.737 -3.600 -2.344 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.949 -5.023 -3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.981 -3.478 -3.951 1.00 0.00 H new ATOM 704 N ARG A 107 -13.844 -2.478 -3.105 1.00 0.00 N ATOM 705 CA ARG A 107 -14.659 -1.274 -3.172 1.00 0.00 C ATOM 706 C ARG A 107 -13.999 -0.114 -2.430 1.00 0.00 C ATOM 707 O ARG A 107 -13.855 0.981 -2.972 1.00 0.00 O ATOM 708 CB ARG A 107 -16.042 -1.550 -2.581 1.00 0.00 C ATOM 709 CG ARG A 107 -16.002 -2.197 -1.204 1.00 0.00 C ATOM 710 CD ARG A 107 -17.396 -2.543 -0.712 1.00 0.00 C ATOM 711 NE ARG A 107 -18.311 -1.415 -0.860 1.00 0.00 N ATOM 712 CZ ARG A 107 -19.621 -1.500 -0.669 1.00 0.00 C ATOM 713 NH1 ARG A 107 -20.165 -2.645 -0.285 1.00 0.00 N ATOM 714 NH2 ARG A 107 -20.387 -0.435 -0.858 1.00 0.00 N ATOM 0 H ARG A 107 -13.381 -2.625 -2.208 1.00 0.00 H new ATOM 0 HA ARG A 107 -14.759 -0.991 -4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -16.593 -0.612 -2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -16.595 -2.198 -3.261 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -15.394 -3.101 -1.243 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -15.523 -1.520 -0.497 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -17.778 -3.398 -1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -17.350 -2.840 0.336 1.00 0.00 H new ATOM 0 HE ARG A 107 -17.921 -0.511 -1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.576 -3.464 -0.135 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -21.173 -2.707 -0.139 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -19.969 0.448 -1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -21.394 -0.499 -0.712 1.00 0.00 H new ATOM 728 N HIS A 108 -13.585 -0.367 -1.195 1.00 0.00 N ATOM 729 CA HIS A 108 -12.958 0.659 -0.374 1.00 0.00 C ATOM 730 C HIS A 108 -11.486 0.825 -0.726 1.00 0.00 C ATOM 731 O HIS A 108 -10.940 0.075 -1.534 1.00 0.00 O ATOM 732 CB HIS A 108 -13.095 0.304 1.108 1.00 0.00 C ATOM 733 CG HIS A 108 -12.369 -0.950 1.490 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.996 -1.054 1.478 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.831 -2.155 1.900 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.642 -2.266 1.863 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.737 -2.954 2.125 1.00 0.00 N ATOM 0 H HIS A 108 -13.673 -1.276 -0.740 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.467 1.602 -0.572 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.716 1.131 1.708 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.152 0.191 1.351 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.866 -2.435 2.026 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.629 -2.632 1.949 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.766 -3.923 2.443 1.00 0.00 H new ATOM 746 N LEU A 109 -10.853 1.820 -0.115 1.00 0.00 N ATOM 747 CA LEU A 109 -9.439 2.080 -0.338 1.00 0.00 C ATOM 748 C LEU A 109 -8.709 2.199 0.993 1.00 0.00 C ATOM 749 O LEU A 109 -8.477 3.298 1.497 1.00 0.00 O ATOM 750 CB LEU A 109 -9.239 3.350 -1.169 1.00 0.00 C ATOM 751 CG LEU A 109 -9.591 3.215 -2.653 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.240 4.491 -3.402 1.00 0.00 C ATOM 753 CD2 LEU A 109 -8.872 2.021 -3.265 1.00 0.00 C ATOM 0 H LEU A 109 -11.300 2.461 0.541 1.00 0.00 H new ATOM 0 HA LEU A 109 -9.023 1.241 -0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.845 4.147 -0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.198 3.661 -1.085 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.665 3.050 -2.739 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -9.497 4.377 -4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -9.799 5.326 -2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.172 4.686 -3.308 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.134 1.940 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -7.795 2.156 -3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.172 1.111 -2.746 1.00 0.00 H new ATOM 765 N TYR A 110 -8.360 1.050 1.557 1.00 0.00 N ATOM 766 CA TYR A 110 -7.662 0.994 2.831 1.00 0.00 C ATOM 767 C TYR A 110 -6.615 -0.110 2.796 1.00 0.00 C ATOM 768 O TYR A 110 -6.950 -1.291 2.708 1.00 0.00 O ATOM 769 CB TYR A 110 -8.644 0.737 3.978 1.00 0.00 C ATOM 770 CG TYR A 110 -9.729 1.783 4.113 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.541 2.912 4.901 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.946 1.638 3.457 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.534 3.865 5.032 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.942 2.588 3.581 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.731 3.698 4.369 1.00 0.00 C ATOM 776 OH TYR A 110 -12.723 4.643 4.496 1.00 0.00 O ATOM 0 H TYR A 110 -8.552 0.137 1.146 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.175 1.954 3.000 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.111 -0.237 3.830 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.087 0.685 4.913 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -8.603 3.047 5.420 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.116 0.768 2.840 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -10.373 4.736 5.650 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.881 2.461 3.063 1.00 0.00 H new ATOM 0 HH TYR A 110 -13.501 4.374 3.964 1.00 0.00 H new ATOM 786 N ILE A 111 -5.350 0.278 2.855 1.00 0.00 N ATOM 787 CA ILE A 111 -4.262 -0.684 2.826 1.00 0.00 C ATOM 788 C ILE A 111 -3.760 -0.986 4.230 1.00 0.00 C ATOM 789 O ILE A 111 -3.892 -0.166 5.138 1.00 0.00 O ATOM 790 CB ILE A 111 -3.086 -0.177 1.971 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.538 1.130 2.546 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.524 0.012 0.527 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.297 1.627 1.840 1.00 0.00 C ATOM 0 H ILE A 111 -5.053 1.251 2.923 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.659 -1.596 2.380 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.291 -0.922 1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.311 1.896 2.487 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.312 0.986 3.603 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.682 0.371 -0.065 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.871 -0.940 0.125 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.334 0.741 0.485 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.964 2.557 2.301 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.508 0.879 1.921 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.523 1.803 0.788 1.00 0.00 H new ATOM 805 N CYS A 112 -3.188 -2.170 4.401 1.00 0.00 N ATOM 806 CA CYS A 112 -2.657 -2.578 5.692 1.00 0.00 C ATOM 807 C CYS A 112 -1.439 -1.739 6.061 1.00 0.00 C ATOM 808 O CYS A 112 -0.834 -1.096 5.203 1.00 0.00 O ATOM 809 CB CYS A 112 -2.284 -4.061 5.663 1.00 0.00 C ATOM 810 SG CYS A 112 -1.277 -4.537 4.241 1.00 0.00 S ATOM 0 H CYS A 112 -3.080 -2.864 3.661 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.427 -2.420 6.447 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.743 -4.307 6.577 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.198 -4.655 5.663 1.00 0.00 H new ATOM 0 HG CYS A 112 -2.023 -4.582 3.177 1.00 0.00 H new ATOM 815 N ASP A 113 -1.088 -1.743 7.341 1.00 0.00 N ATOM 816 CA ASP A 113 0.063 -0.985 7.817 1.00 0.00 C ATOM 817 C ASP A 113 1.339 -1.482 7.146 1.00 0.00 C ATOM 818 O ASP A 113 2.225 -0.698 6.806 1.00 0.00 O ATOM 819 CB ASP A 113 0.188 -1.113 9.336 1.00 0.00 C ATOM 820 CG ASP A 113 0.281 0.234 10.027 1.00 0.00 C ATOM 821 OD1 ASP A 113 0.533 1.241 9.334 1.00 0.00 O ATOM 822 OD2 ASP A 113 0.101 0.280 11.263 1.00 0.00 O ATOM 0 H ASP A 113 -1.582 -2.261 8.067 1.00 0.00 H new ATOM 0 HA ASP A 113 -0.083 0.064 7.561 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.673 -1.658 9.723 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.073 -1.703 9.576 1.00 0.00 H new ATOM 827 N TYR A 114 1.414 -2.794 6.958 1.00 0.00 N ATOM 828 CA TYR A 114 2.569 -3.425 6.330 1.00 0.00 C ATOM 829 C TYR A 114 2.955 -2.718 5.033 1.00 0.00 C ATOM 830 O TYR A 114 4.073 -2.221 4.898 1.00 0.00 O ATOM 831 CB TYR A 114 2.264 -4.899 6.054 1.00 0.00 C ATOM 832 CG TYR A 114 3.328 -5.610 5.250 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.484 -6.086 5.858 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.174 -5.811 3.885 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.456 -6.742 5.126 1.00 0.00 C ATOM 836 CE2 TYR A 114 4.141 -6.467 3.146 1.00 0.00 C ATOM 837 CZ TYR A 114 5.280 -6.930 3.771 1.00 0.00 C ATOM 838 OH TYR A 114 6.244 -7.584 3.039 1.00 0.00 O ATOM 0 H TYR A 114 0.681 -3.447 7.234 1.00 0.00 H new ATOM 0 HA TYR A 114 3.413 -3.348 7.015 1.00 0.00 H new ATOM 0 HB2 TYR A 114 2.136 -5.416 7.005 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.315 -4.969 5.523 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.625 -5.941 6.919 1.00 0.00 H new ATOM 0 HD2 TYR A 114 2.284 -5.449 3.392 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.349 -7.106 5.613 1.00 0.00 H new ATOM 0 HE2 TYR A 114 4.005 -6.616 2.085 1.00 0.00 H new ATOM 0 HH TYR A 114 5.965 -7.634 2.101 1.00 0.00 H new ATOM 848 N HIS A 115 2.026 -2.673 4.084 1.00 0.00 N ATOM 849 CA HIS A 115 2.283 -2.038 2.796 1.00 0.00 C ATOM 850 C HIS A 115 2.536 -0.538 2.942 1.00 0.00 C ATOM 851 O HIS A 115 3.323 0.036 2.191 1.00 0.00 O ATOM 852 CB HIS A 115 1.121 -2.289 1.832 1.00 0.00 C ATOM 853 CG HIS A 115 1.201 -3.618 1.141 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.086 -4.393 0.942 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.280 -4.252 0.622 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.505 -5.475 0.310 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.828 -5.436 0.094 1.00 0.00 N ATOM 0 H HIS A 115 1.090 -3.068 4.182 1.00 0.00 H new ATOM 0 HA HIS A 115 3.188 -2.487 2.386 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.182 -2.229 2.382 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.102 -1.498 1.082 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.870 -4.178 1.224 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.299 -3.895 0.623 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.137 -6.288 0.006 1.00 0.00 H new ATOM 865 N LYS A 116 1.873 0.096 3.905 1.00 0.00 N ATOM 866 CA LYS A 116 2.055 1.529 4.125 1.00 0.00 C ATOM 867 C LYS A 116 3.515 1.840 4.437 1.00 0.00 C ATOM 868 O LYS A 116 4.133 2.691 3.799 1.00 0.00 O ATOM 869 CB LYS A 116 1.173 2.024 5.273 1.00 0.00 C ATOM 870 CG LYS A 116 1.200 3.536 5.443 1.00 0.00 C ATOM 871 CD LYS A 116 0.739 3.959 6.829 1.00 0.00 C ATOM 872 CE LYS A 116 1.782 3.641 7.890 1.00 0.00 C ATOM 873 NZ LYS A 116 3.081 4.316 7.614 1.00 0.00 N ATOM 0 H LYS A 116 1.212 -0.353 4.539 1.00 0.00 H new ATOM 0 HA LYS A 116 1.763 2.045 3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.146 1.703 5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.499 1.555 6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.212 3.903 5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.560 3.997 4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.531 5.029 6.833 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.194 3.452 7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.412 3.952 8.867 1.00 0.00 H new ATOM 0 HE3 LYS A 116 1.936 2.563 7.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.707 4.214 8.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.529 3.880 6.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 2.915 5.326 7.428 1.00 0.00 H new ATOM 887 N ASN A 117 4.054 1.136 5.427 1.00 0.00 N ATOM 888 CA ASN A 117 5.441 1.323 5.841 1.00 0.00 C ATOM 889 C ASN A 117 6.407 0.862 4.751 1.00 0.00 C ATOM 890 O ASN A 117 7.449 1.476 4.531 1.00 0.00 O ATOM 891 CB ASN A 117 5.695 0.551 7.145 1.00 0.00 C ATOM 892 CG ASN A 117 7.167 0.464 7.510 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.828 -0.536 7.229 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.685 1.515 8.132 1.00 0.00 N ATOM 0 H ASN A 117 3.549 0.428 5.960 1.00 0.00 H new ATOM 0 HA ASN A 117 5.615 2.386 6.010 1.00 0.00 H new ATOM 0 HB2 ASN A 117 5.153 1.035 7.958 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.291 -0.457 7.048 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.670 1.516 8.398 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.099 2.322 8.344 1.00 0.00 H new ATOM 901 N LEU A 118 6.047 -0.220 4.073 1.00 0.00 N ATOM 902 CA LEU A 118 6.880 -0.779 3.017 1.00 0.00 C ATOM 903 C LEU A 118 7.021 0.186 1.839 1.00 0.00 C ATOM 904 O LEU A 118 8.117 0.389 1.318 1.00 0.00 O ATOM 905 CB LEU A 118 6.276 -2.105 2.538 1.00 0.00 C ATOM 906 CG LEU A 118 7.244 -3.060 1.836 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.599 -4.426 1.652 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.677 -2.495 0.491 1.00 0.00 C ATOM 0 H LEU A 118 5.179 -0.730 4.237 1.00 0.00 H new ATOM 0 HA LEU A 118 7.876 -0.950 3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.847 -2.619 3.398 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.455 -1.884 1.856 1.00 0.00 H new ATOM 0 HG LEU A 118 8.129 -3.172 2.462 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.299 -5.095 1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.337 -4.839 2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.698 -4.325 1.046 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.365 -3.190 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.802 -2.353 -0.143 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.175 -1.537 0.642 1.00 0.00 H new ATOM 920 N ILE A 119 5.910 0.791 1.438 1.00 0.00 N ATOM 921 CA ILE A 119 5.896 1.709 0.302 1.00 0.00 C ATOM 922 C ILE A 119 6.366 3.119 0.669 1.00 0.00 C ATOM 923 O ILE A 119 7.154 3.724 -0.056 1.00 0.00 O ATOM 924 CB ILE A 119 4.480 1.782 -0.312 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.086 0.409 -0.853 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.403 2.832 -1.413 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.721 0.381 -1.504 1.00 0.00 C ATOM 0 H ILE A 119 5.002 0.663 1.884 1.00 0.00 H new ATOM 0 HA ILE A 119 6.601 1.310 -0.427 1.00 0.00 H new ATOM 0 HB ILE A 119 3.780 2.078 0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.832 0.087 -1.580 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.104 -0.312 -0.036 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.393 2.856 -1.823 1.00 0.00 H new ATOM 0 HG22 ILE A 119 4.651 3.810 -1.001 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.110 2.582 -2.204 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.510 -0.626 -1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 119 1.964 0.672 -0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.703 1.077 -2.343 1.00 0.00 H new ATOM 939 N GLN A 120 5.877 3.636 1.786 1.00 0.00 N ATOM 940 CA GLN A 120 6.229 4.984 2.219 1.00 0.00 C ATOM 941 C GLN A 120 7.721 5.148 2.505 1.00 0.00 C ATOM 942 O GLN A 120 8.281 6.222 2.285 1.00 0.00 O ATOM 943 CB GLN A 120 5.448 5.355 3.480 1.00 0.00 C ATOM 944 CG GLN A 120 4.049 5.881 3.208 1.00 0.00 C ATOM 945 CD GLN A 120 3.270 6.202 4.476 1.00 0.00 C ATOM 946 OE1 GLN A 120 2.043 6.109 4.497 1.00 0.00 O ATOM 947 NE2 GLN A 120 3.970 6.593 5.539 1.00 0.00 N ATOM 0 H GLN A 120 5.236 3.145 2.410 1.00 0.00 H new ATOM 0 HA GLN A 120 5.970 5.647 1.393 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.377 4.477 4.122 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.008 6.110 4.033 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.119 6.780 2.595 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.497 5.142 2.628 1.00 0.00 H new ATOM 0 HE21 GLN A 120 4.986 6.658 5.484 1.00 0.00 H new ATOM 0 HE22 GLN A 120 3.490 6.827 6.408 1.00 0.00 H new ATOM 956 N SER A 121 8.365 4.090 2.986 1.00 0.00 N ATOM 957 CA SER A 121 9.765 4.165 3.356 1.00 0.00 C ATOM 958 C SER A 121 10.712 3.482 2.367 1.00 0.00 C ATOM 959 O SER A 121 11.167 2.364 2.602 1.00 0.00 O ATOM 960 CB SER A 121 9.919 3.544 4.733 1.00 0.00 C ATOM 961 OG SER A 121 9.229 4.302 5.713 1.00 0.00 O ATOM 0 H SER A 121 7.937 3.175 3.127 1.00 0.00 H new ATOM 0 HA SER A 121 10.049 5.217 3.350 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.535 2.524 4.721 1.00 0.00 H new ATOM 0 HB3 SER A 121 10.976 3.484 4.992 1.00 0.00 H new ATOM 0 HG SER A 121 9.342 3.881 6.591 1.00 0.00 H new